Abstract
The stability and band alignments of ZnO on (112) LaAlO3 substrates are studied by first-principles calculations. We have created the ZnO/LaAlO3 heterostructure by consideration of the initial adsorption of the first ZnO layers on (112) LaAlO3 surfaces. The atomic charges, electronic density of states, and band alignment are systematically analyzed for the optimized ZnO/LaAlO3 heterojunction. The ZnO/LaAlO-terminated LaAlO3 heterostructure is a potential candidate for the design of ZnO-based metal oxide semiconductor devices because the band offsets are larger than 1 eV and the interface does not produce any gap states.
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